Effect of Ti incorporation on the electronic structure and optical properties of MoS₂ (a first principle study)

Abstract

Current study contains the results of the structural, electronic, and optical properties of the Ti doped MoS2. We perform this research using the density functional theory where we employ PBE-GGA approximation in the Wien2k code. We substitute Mo atoms with Ti atoms and calculated structural, electronic, and optical properties. The results of PDOS and TDOS indicate that Ti 3d-states help in tuning the electronic properties. Optical absorption is blue shifted upon adding Ti contents to the host MoS2. An increase in refractive index and dielectric constant is observed. However, absorption and conductivity is improved for the 5.55% Ti concentration which points that Ti:MoS2 material may be used for fabrication of the optoelectronic, photonic, and photodetector and photovoltaic devices.

Comparison of the effect of C doping on the photovoltaic properties of the defect state transition metal sulfur compounds MX2 (M = Mo, W; X = S, Te): a first-principles study

“…To investigate the optical characteristics of a doped system, the dielectric function of the doped system, which is closely related to the electronic interactions, is calculated. Figures 12(f)-(i) shows the real and imaginary sections of the complex dielectric function of the MoTe 2 system, and the relationship between the real part ε 1 and the imaginary part ε 2 of the dielectric function with respect to the energy of the photon is shown in equations (4), (5) [34]: The larger the real portion, the stronger the system's binding and polarization to the charge. At lower photon energies, the imaginary part of the dielectric function indicates the ability of the transition metal sulfur compounds to absorb photons at a given energy.…”

“…The electronic power band schematic and density of states of intrinsic MX 2 are shown in figure 3. For the intrinsic MoS 2 system, the optimized lattice constant is a = b = 3.181Å, with a geometrical parameter error of 0.984% from the literature calculation of a = b = 3.150Å [34]. For the intrinsic MoTe 2 system, the optimized lattice constant is a = b = 3.562Å, which is essentially in agreement with the geometrical parameters calculated in the literature for a = b = 3.552Å [35] and a = b = 3.55Å [36], with errors of 0.282% and 0.338%.…”

Detailed investigations on stability and optoelectronic characteristics of the 1T-PdS2 monolayer

“…Based on the atomic arrangement and their constituents, 2D materials can be classified into four categories, i.e., graphene, Xenes, chalcogenides, and 2D oxides [4][5][6][7][8]. Among these, the layered transition metal dichalcogenides (TMDCs) have stimulated many researchers owing to their exceptional characteristics including high flexibility, ultra-high carrier mobility, high structural stability, fast switching operation at room temperature, large absorption coefficient, etc [9,10]. Most importantly, these materials have bandgap in the range of 1-2 eV, that can further be modified through external strain [11,12], electric field [13], stacking [14], modulation in magnetic ordering [15], and defects [16], which make them suitable materials for optoelectronics, photovoltaic, and thermoelectric devices [17,18].…”

Tailoring gas sensing properties of WS2 monolayer via Nb and Co embedding for highly sensitive and selective detection of HCN and H2S gases: a first principle study

“…Nonetheless, the lack of a band gap in graphene impedes its practical application, necessitating the development of alternative materials with an appropriate band gap. Thus, following the pioneering discovery of graphene, a subsequent generation of two-dimensional (2D) materials expeditiously surfaced, encompassing hexagonal boron nitride (BN) [7], boron carbon nitride (BNC) [8], transition metal dichalcogenides [9,10], and functionalized graphene [11,12] have been extensively investigated. Due to their large surface-to-volume ratio, high thermal stability, and seamless compatibility with device integration, several experimental studies have investigated the ability of 2D materials for gas sensing [13,14].…”